Dresden 2003 – scientific programme
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MA: Magnetismus
MA 6: Magnetische Partikel / Cluster
MA 6.5: Talk
Monday, March 24, 2003, 16:15–16:30, HSZ/04
Application of a density functional based method to iron clusters — •Christof Köhler1,2, Gotthard Seifert3, Thomas Frauenheim1, and Sandor Suhai2 — 1Universität Paderborn, Department Physik, 33095 Paderborn — 2Deutsches Krebsforschungszentrum, Abteilung Molekulare Biophysik, Im Neuenheimer Feld 280, 69120 Heidelberg — 3Technische Universität Dresden, Fachrichtung Chemie, Mommsenstr. 13, 01062 Dresden
We present results of the application of an approximate density
functional theory (DFT) based method1,2 to small and
intermediate sized iron clusters.
Our method was previously used to scan the hyperpotential
surface for low energy isomers3 and has since then extended
towards full inclusion of spinpolarization. The geometries,
energetics and average magnetic moments of several low energy
isomers have been calculated and found to be in good
agreement with previous fully self-consistent DFT
studies3,4. The efficiency of our method, leading to computer
times orders of magnitude smaller than required for fully
self-consistent DFT calculations, is retained.
Therefore, calculations of large clusters become possible.
1. C. Köhler et al., Phys. Chem. Chem. Phys., 5109 3 2001
2. Th. Frauenheim et al., J. Phys. Cond. Matter, 3015 14 2002
3. P. Bobadova-Parvanova et al., J. Chem. Phys., 3576 116 2002
4. O. Diguez et al., Phys. Rev. B, 205407 63 2001